Molecule Type | heteromolecule |
Residue Name (RNME) | 2CZH |
Formula | C29H33N2S2 |
IUPAC InChI Key | QUBSJLWGLZKJFC-RRDVSQRWSA-N |
IUPAC InChI | InChI=1S/C29H34N2S2/c1-4-30-24-12-6-8-14-26(24)32-28(30)16-10-11-22-17-21(3)18-23(19-22)20-29-31(5-2)25-13-7-9-15-27(25)33-29/h6-9,11-16,19,21,29H,4-5,10,17-18,20H2,1-3H3/b22-11-,28-16-/t21-,29?/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCN1[C@H](CC2=C/C(=C\C/C=c/3\sc4c(n3CC)cccc4)/C[C@H](C2)C)Sc2c1cccc2 |
Number of atoms | 66 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 458958 |
Visibility | Public |
Molecule Tags |
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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 0:03:37 (hh:mm:ss) |
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